MMsINC Database Search


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MMsINC code: MMs00843460

Type: Neutral
Formula: C₁₅H₁₇ClN₂O₂

SMILES:

Clc1ccccc1CN1C(CCC1=O)C(=O)NC1CC1

InChI:

InChI=1/C15H17ClN2O2/c16-12-4-2-1-3-10(12)9-18-13(7-8-14(18)19)15(20)17-11-5-6-11/h1-4,11,13H,5-9H2,(H,17,20)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1 kcal/mol

Physical Properties
Molecular Weight: 292.766 g/mol	logS: -3.11679	SlogP: 2.376	Reactive groups: 0

Topological Properties
Globularity: 0.112644	Sterimol/B1: 3.43849	Sterimol/B2: 3.46091	Sterimol/B3: 3.54334
Sterimol/B4: 6.99744	Sterimol/L: 14.4971

Surface and Volume Properties
Accessible surface: 501.83	Positive charged surface: 302.781	Negative charged surface: 199.049	Volume: 274.625
Hydrophobic surface: 392.689	Hydrophilic surface: 109.141

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.